(3,4-dimethylcyclohexyl) 4-(methylamino)butanoate

C13H25NO2 — CID 64746901

IUPAC(3,4-dimethylcyclohexyl) 4-(methylamino)butanoate
SMILESCNCCCC(=O)OC1CCC(C)C(C)C1
InChIInChI=1S/C13H25NO2/c1-10-6-7-12(9-11(10)2)16-13(15)5-4-8-14-3/h10-12,14H,4-9H2,1-3H3
InChIKeyCHCQUKOFYLZYDS-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.35
Rot. Bonds5

About (3,4-dimethylcyclohexyl) 4-(methylamino)butanoate

(3,4-dimethylcyclohexyl) 4-(methylamino)butanoate (PubChem CID 64746901) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 4-(methylamino)butanoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 4-(methylamino)butanoate
PubChem CID64746901
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(3,4-dimethylcyclohexyl) 4-(methylamino)butanoate
SMILESCNCCCC(=O)OC1CCC(C)C(C)C1
InChIInChI=1S/C13H25NO2/c1-10-6-7-12(9-11(10)2)16-13(15)5-4-8-14-3/h10-12,14H,4-9H2,1-3H3
InChIKeyCHCQUKOFYLZYDS-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 4-(methylamino)butanoate?
The IUPAC name of (3,4-dimethylcyclohexyl) 4-(methylamino)butanoate (CID 64746901) is (3,4-dimethylcyclohexyl) 4-(methylamino)butanoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 4-(methylamino)butanoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 4-(methylamino)butanoate is CNCCCC(=O)OC1CCC(C)C(C)C1.
What is the InChIKey of (3,4-dimethylcyclohexyl) 4-(methylamino)butanoate?
The InChIKey is CHCQUKOFYLZYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10-6-7-12(9-11(10)2)16-13(15)5-4-8-14-3/h10-12,14H,4-9H2,1-3H3.
What are the key properties of (3,4-dimethylcyclohexyl) 4-(methylamino)butanoate?
(3,4-dimethylcyclohexyl) 4-(methylamino)butanoate has a molecular weight of 227.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 4-(methylamino)butanoate is sourced from PubChem (CID 64746901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).